4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C260H300F10N36O21S — CID 161442886

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NCCCCCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCCO[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCO[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C46H41F5N6O4S.C44H55FN6O3.C43H51FN6O4.C43H53FN6O3.C42H49FN6O4.C42H51FN6O3/c1-45(2)43(61)56(30-16-15-28(24-52)35(22-30)46(49,50)51)44(62)57(45)31-17-18-32(36(48)23-31)42(60)53-19-6-4-3-5-10-39(59)54-25-26-11-13-27(14-12-26)41-33-8-7-9-38(58)34-20-29(47)21-37(55-41)40(33)34;1-43-17-15-30(52)21-27(43)9-12-31-33-13-14-37(44(33,2)18-16-34(31)43)54-20-6-4-5-19-46-29-10-7-26(8-11-29)40-39(42-48-25-49-51(42)3)41-38-32(36(53)24-47-41)22-28(45)23-35(38)50-40;1-42-16-14-28(51)19-25(42)8-11-29-31-12-13-35(43(31,2)17-15-32(29)42)54-18-4-5-36(53)48-27-9-6-24(7-10-27)39-38(41-46-23-47-50(41)3)40-37-30(34(52)22-45-40)20-26(44)21-33(37)49-39;1-42-16-14-29(51)20-26(42)8-11-30-32-12-13-36(43(32,2)17-15-33(30)42)53-19-5-4-18-45-28-9-6-25(7-10-28)39-38(41-47-24-48-50(41)3)40-37-31(35(52)23-46-40)21-27(44)22-34(37)49-39;1-41-15-12-27(50)18-24(41)6-9-28-30-10-11-34(42(30,2)16-13-31(28)41)53-17-14-35(52)47-26-7-4-23(5-8-26)38-37(40-45-22-46-49(40)3)39-36-29(33(51)21-44-39)19-25(43)20-32(36)48-38;1-41-15-13-28(50)19-25(41)7-10-29-31-11-12-35(42(31,2)16-14-32(29)41)52-18-4-17-44-27-8-5-24(6-9-27)38-37(40-46-23-47-49(40)3)39-36-30(34(51)22-45-39)20-26(43)21-33(36)48-38/h11-18,20-23,55H,3-10,19,25H2,1-2H3,(H,53,60)(H,54,59);7-8,10-11,22-23,25,27,31,33-34,37,39-40,46,50H,4-6,9,12-21,24H2,1-3H3;6-7,9-10,20-21,23,25,29,31-32,35,38-39,49H,4-5,8,11-19,22H2,1-3H3,(H,48,53);6-7,9-10,21-22,24,26,30,32-33,36,38-39,45,49H,4-5,8,11-20,23H2,1-3H3;4-5,7-8,19-20,22,24,28,30-31,34,37-38,48H,6,9-18,21H2,1-3H3,(H,47,52);5-6,8-9,20-21,23,25,29,31-32,35,37-38,44,48H,4,7,10-19,22H2,1-3H3/t;27-,31-,33-,34-,37?,39?,40+,43-,44-;25-,29-,31-,32-,35-,38?,39+,42-,43-;26-,30-,32-,33-,36-,38?,39+,42-,43-;24-,28-,30-,31-,34?,37?,38+,41-,42-;25-,29-,31-,32-,35?,37?,38+,41-,42-/m.00000/s1
InChIKeyVZNADNWVVFDNMR-ROEVSMDRSA-N
MW4487.54 g/mol
LogP48.50
Rot. Bonds55

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 161442886) has the molecular formula C260H300F10N36O21S and a molecular weight of 4487.54 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
PubChem CID161442886
Molecular FormulaC260H300F10N36O21S
Molecular Weight4487.54 g/mol
Exact Mass4484.31
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NCCCCCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCCO[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCO[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C46H41F5N6O4S.C44H55FN6O3.C43H51FN6O4.C43H53FN6O3.C42H49FN6O4.C42H51FN6O3/c1-45(2)43(61)56(30-16-15-28(24-52)35(22-30)46(49,50)51)44(62)57(45)31-17-18-32(36(48)23-31)42(60)53-19-6-4-3-5-10-39(59)54-25-26-11-13-27(14-12-26)41-33-8-7-9-38(58)34-20-29(47)21-37(55-41)40(33)34;1-43-17-15-30(52)21-27(43)9-12-31-33-13-14-37(44(33,2)18-16-34(31)43)54-20-6-4-5-19-46-29-10-7-26(8-11-29)40-39(42-48-25-49-51(42)3)41-38-32(36(53)24-47-41)22-28(45)23-35(38)50-40;1-42-16-14-28(51)19-25(42)8-11-29-31-12-13-35(43(31,2)17-15-32(29)42)54-18-4-5-36(53)48-27-9-6-24(7-10-27)39-38(41-46-23-47-50(41)3)40-37-30(34(52)22-45-40)20-26(44)21-33(37)49-39;1-42-16-14-29(51)20-26(42)8-11-30-32-12-13-36(43(32,2)17-15-33(30)42)53-19-5-4-18-45-28-9-6-25(7-10-28)39-38(41-47-24-48-50(41)3)40-37-31(35(52)23-46-40)21-27(44)22-34(37)49-39;1-41-15-12-27(50)18-24(41)6-9-28-30-10-11-34(42(30,2)16-13-31(28)41)53-17-14-35(52)47-26-7-4-23(5-8-26)38-37(40-45-22-46-49(40)3)39-36-29(33(51)21-44-39)19-25(43)20-32(36)48-38;1-41-15-13-28(50)19-25(41)7-10-29-31-11-12-35(42(31,2)16-14-32(29)41)52-18-4-17-44-27-8-5-24(6-9-27)38-37(40-46-23-47-49(40)3)39-36-30(34(51)22-45-39)20-26(43)21-33(36)48-38/h11-18,20-23,55H,3-10,19,25H2,1-2H3,(H,53,60)(H,54,59);7-8,10-11,22-23,25,27,31,33-34,37,39-40,46,50H,4-6,9,12-21,24H2,1-3H3;6-7,9-10,20-21,23,25,29,31-32,35,38-39,49H,4-5,8,11-19,22H2,1-3H3,(H,48,53);6-7,9-10,21-22,24,26,30,32-33,36,38-39,45,49H,4-5,8,11-20,23H2,1-3H3;4-5,7-8,19-20,22,24,28,30-31,34,37-38,48H,6,9-18,21H2,1-3H3,(H,47,52);5-6,8-9,20-21,23,25,29,31-32,35,37-38,44,48H,4,7,10-19,22H2,1-3H3/t;27-,31-,33-,34-,37?,39?,40+,43-,44-;25-,29-,31-,32-,35-,38?,39+,42-,43-;26-,30-,32-,33-,36-,38?,39+,42-,43-;24-,28-,30-,31-,34?,37?,38+,41-,42-;25-,29-,31-,32-,35?,37?,38+,41-,42-/m.00000/s1
InChIKeyVZNADNWVVFDNMR-ROEVSMDRSA-N
XLogP48.50
TPSA725.04 Ų
H-Bond Donors13
H-Bond Acceptors51
Rotatable Bonds55
Heavy Atoms328
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004487.54
LogP ≤ 548.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1051

Analyze 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 161442886) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)NCCCCCCC(=O)NCc2ccc(-c3[nH]c4cc(F)cc5c4c3CCCC5=O)cc2)c(F)c1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCCO[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NC(=O)CCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCCO[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cn1ncnc1C1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(NCCCOC2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The InChIKey is VZNADNWVVFDNMR-ROEVSMDRSA-N. The full InChI is InChI=1S/C46H41F5N6O4S.C44H55FN6O3.C43H51FN6O4.C43H53FN6O3.C42H49FN6O4.C42H51FN6O3/c1-45(2)43(61)56(30-16-15-28(24-52)35(22-30)46(49,50)51)44(62)57(45)31-17-18-32(36(48)23-31)42(60)53-19-6-4-3-5-10-39(59)54-25-26-11-13-27(14-12-26)41-33-8-7-9-38(58)34-20-29(47)21-37(55-41)40(33)34;1-43-17-15-30(52)21-27(43)9-12-31-33-13-14-37(44(33,2)18-16-34(31)43)54-20-6-4-5-19-46-29-10-7-26(8-11-29)40-39(42-48-25-49-51(42)3)41-38-32(36(53)24-47-41)22-28(45)23-35(38)50-40;1-42-16-14-28(51)19-25(42)8-11-29-31-12-13-35(43(31,2)17-15-32(29)42)54-18-4-5-36(53)48-27-9-6-24(7-10-27)39-38(41-46-23-47-50(41)3)40-37-30(34(52)22-45-40)20-26(44)21-33(37)49-39;1-42-16-14-29(51)20-26(42)8-11-30-32-12-13-36(43(32,2)17-15-33(30)42)53-19-5-4-18-45-28-9-6-25(7-10-28)39-38(41-47-24-48-50(41)3)40-37-31(35(52)23-46-40)21-27(44)22-34(37)49-39;1-41-15-12-27(50)18-24(41)6-9-28-30-10-11-34(42(30,2)16-13-31(28)41)53-17-14-35(52)47-26-7-4-23(5-8-26)38-37(40-45-22-46-49(40)3)39-36-29(33(51)21-44-39)19-25(43)20-32(36)48-38;1-41-15-13-28(50)19-25(41)7-10-29-31-11-12-35(42(31,2)16-14-32(29)41)52-18-4-17-44-27-8-5-24(6-9-27)38-37(40-46-23-47-49(40)3)39-36-30(34(51)22-45-39)20-26(43)21-33(36)48-38/h11-18,20-23,55H,3-10,19,25H2,1-2H3,(H,53,60)(H,54,59);7-8,10-11,22-23,25,27,31,33-34,37,39-40,46,50H,4-6,9,12-21,24H2,1-3H3;6-7,9-10,20-21,23,25,29,31-32,35,38-39,49H,4-5,8,11-19,22H2,1-3H3,(H,48,53);6-7,9-10,21-22,24,26,30,32-33,36,38-39,45,49H,4-5,8,11-20,23H2,1-3H3;4-5,7-8,19-20,22,24,28,30-31,34,37-38,48H,6,9-18,21H2,1-3H3,(H,47,52);5-6,8-9,20-21,23,25,29,31-32,35,37-38,44,48H,4,7,10-19,22H2,1-3H3/t;27-,31-,33-,34-,37?,39?,40+,43-,44-;25-,29-,31-,32-,35-,38?,39+,42-,43-;26-,30-,32-,33-,36-,38?,39+,42-,43-;24-,28-,30-,31-,34?,37?,38+,41-,42-;25-,29-,31-,32-,35?,37?,38+,41-,42-/m.00000/s1.
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 4487.54 g/mol, XLogP of 48.50, 55 rotatable bonds, 13 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-[7-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]-7-oxoheptyl]benzamide;(3S)-3-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]butylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]butanamide;3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-[4-[(3S)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-3-yl]phenyl]propanamide;(3S)-3-[4-[5-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S)-3-[4-[3-[[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]propylamino]phenyl]-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 161442886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).